(2R,3S,11Bs)-3-(Diethylcarbamoyl)-9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2-Yl Acetate

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Properties Simple | Detailed

Formula C22H32N2O5
IUPAC Name [(2r,3s,5r,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate
Molecular Mass 404.500 g·mol−1
Heat of Formation -859.2 ± 16.7 kJ·mol−1
Dipole Moment 1.48 ± 1.08 D
Volume 494.67 Å 3
Surface Area 408.04 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s,11bs)-benzquinamide
  • [(2r,3s,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-pyrido[2,1-a]isoquinolin-2-yl] acetate
  • [(2r,3s,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-pyrido[2,1-a]isoquinolin-2-yl] ethanoate
  • acetic acid [(2r,3s,11bs)-3-(diethylamino-oxomethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-pyrido[2,1-a]isoquinolin-2-yl] ester
  • acetic acid [(2r,3s,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-pyrido[2,1-a]isoquinolin-2-yl] ester
InChIKey JSZILQVIPPROJI-GBESFXJTSA-N
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